5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid

C13H14N4O4 — CID 107463417

IUPAC5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid
SMILESCCc1nn(C)cc1Nc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C13H14N4O4/c1-3-10-11(7-16(2)15-10)14-8-4-5-12(17(20)21)9(6-8)13(18)19/h4-7,14H,3H2,1-2H3,(H,18,19)
InChIKeyLCUSGPJIFWIYLL-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.33
Rot. Bonds5

About 5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid

5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid (PubChem CID 107463417) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid
PubChem CID107463417
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid
SMILESCCc1nn(C)cc1Nc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C13H14N4O4/c1-3-10-11(7-16(2)15-10)14-8-4-5-12(17(20)21)9(6-8)13(18)19/h4-7,14H,3H2,1-2H3,(H,18,19)
InChIKeyLCUSGPJIFWIYLL-UHFFFAOYSA-N
XLogP2.33
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-methylsulfanylanilino)-2-nitrobenzoic acid
CID 29274474
5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid
CID 80685846
5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid
CID 43806169
N-(3-ethyl-1-methylpyrazol-4-yl)-6-hydrazinyl-3-nitropyridin-2-amine
CID 107465281
3-ethyl-N-(3-hydrazinyl-5-nitrophenyl)-1-methylpyrazol-4-amine
CID 107465279
3-ethyl-1-methyl-N-(2-methyl-5-nitrophenyl)pyrazol-4-amine
CID 107463745
4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid
CID 107463581
3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]pyridine-4-carboxylic acid
CID 107464523
2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid
CID 107464514
4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenesulfonamide
CID 107463553
2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid
CID 103079283
2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide
CID 107463292

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid?
The IUPAC name of 5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid (CID 107463417) is 5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid is CCc1nn(C)cc1Nc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid?
The InChIKey is LCUSGPJIFWIYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-3-10-11(7-16(2)15-10)14-8-4-5-12(17(20)21)9(6-8)13(18)19/h4-7,14H,3H2,1-2H3,(H,18,19).
What are the key properties of 5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid?
5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid has a molecular weight of 290.28 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 107463417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).